Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC233956

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT740 Individual Protein Beta-secretase 1 Homo sapiens IC50 > 500000.0 nM PMID[555547]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Inhibition = 42.1 % PMID[555547]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC233956 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9876 High Similarity NPC281835
0.9636 High Similarity NPC107244
0.9565 High Similarity NPC15819
0.9458 High Similarity NPC224165
0.9458 High Similarity NPC53917
0.9448 High Similarity NPC155264
0.9448 High Similarity NPC210460
0.9448 High Similarity NPC67450
0.9448 High Similarity NPC193881
0.9444 High Similarity NPC179464
0.9383 High Similarity NPC78612
0.9383 High Similarity NPC234536
0.9277 High Similarity NPC51404
0.9259 High Similarity NPC243509
0.9244 High Similarity NPC73703
0.9202 High Similarity NPC216092
0.9198 High Similarity NPC33320
0.9162 High Similarity NPC144288
0.9157 High Similarity NPC241820
0.9157 High Similarity NPC247973
0.9152 High Similarity NPC36320
0.9141 High Similarity NPC169
0.9091 High Similarity NPC39305
0.9091 High Similarity NPC1706
0.9091 High Similarity NPC59295
0.9091 High Similarity NPC263092
0.9091 High Similarity NPC1755
0.9085 High Similarity NPC264293
0.9085 High Similarity NPC188486
0.908 High Similarity NPC16935
0.908 High Similarity NPC196879
0.9074 High Similarity NPC19860
0.9053 High Similarity NPC261471
0.9053 High Similarity NPC310794
0.9048 High Similarity NPC131866
0.9036 High Similarity NPC179015
0.9036 High Similarity NPC45449
0.9036 High Similarity NPC38914
0.9036 High Similarity NPC173149
0.903 High Similarity NPC312056
0.903 High Similarity NPC81679
0.903 High Similarity NPC84515
0.903 High Similarity NPC272722
0.903 High Similarity NPC238995
0.9006 High Similarity NPC297807
0.9006 High Similarity NPC98546
0.8982 High Similarity NPC277480
0.897 High Similarity NPC14822
0.8963 High Similarity NPC195832
0.8957 High Similarity NPC45131
0.8957 High Similarity NPC472461
0.8947 High Similarity NPC8127
0.8947 High Similarity NPC49667
0.8947 High Similarity NPC164384
0.8941 High Similarity NPC277510
0.8941 High Similarity NPC72455
0.8935 High Similarity NPC218533
0.8935 High Similarity NPC28042
0.8935 High Similarity NPC78830
0.8929 High Similarity NPC86477
0.8922 High Similarity NPC291110
0.8922 High Similarity NPC37183
0.8922 High Similarity NPC29411
0.8909 High Similarity NPC95472
0.8909 High Similarity NPC239270
0.8909 High Similarity NPC246478
0.8909 High Similarity NPC49009
0.8909 High Similarity NPC476980
0.8909 High Similarity NPC303210
0.8902 High Similarity NPC269495
0.8902 High Similarity NPC270044
0.8896 High Similarity NPC44079
0.8896 High Similarity NPC201451
0.8896 High Similarity NPC26227
0.8896 High Similarity NPC39184
0.8889 High Similarity NPC287243
0.8882 High Similarity NPC230619
0.8882 High Similarity NPC54098
0.8882 High Similarity NPC155882
0.8876 High Similarity NPC280493
0.887 High Similarity NPC60848
0.8862 High Similarity NPC470459
0.8862 High Similarity NPC234004
0.8862 High Similarity NPC65846
0.8862 High Similarity NPC133065
0.8855 High Similarity NPC258331
0.8855 High Similarity NPC308992
0.8848 High Similarity NPC168616
0.8848 High Similarity NPC83763
0.8841 High Similarity NPC98661
0.8841 High Similarity NPC245546
0.8841 High Similarity NPC247017
0.8841 High Similarity NPC49824
0.8841 High Similarity NPC266960
0.8841 High Similarity NPC43243
0.883 High Similarity NPC65885
0.883 High Similarity NPC216842
0.883 High Similarity NPC82217
0.883 High Similarity NPC476640
0.883 High Similarity NPC37606
0.882 High Similarity NPC88445
0.8817 High Similarity NPC470704
0.8817 High Similarity NPC50394
0.8817 High Similarity NPC186392
0.881 High Similarity NPC39306
0.881 High Similarity NPC259007
0.881 High Similarity NPC329215
0.881 High Similarity NPC204088
0.881 High Similarity NPC470457
0.8802 High Similarity NPC193998
0.8802 High Similarity NPC472448
0.8802 High Similarity NPC261470
0.8802 High Similarity NPC83922
0.8802 High Similarity NPC8300
0.8795 High Similarity NPC263449
0.8795 High Similarity NPC130955
0.8795 High Similarity NPC328102
0.8793 High Similarity NPC97523
0.8788 High Similarity NPC287979
0.8788 High Similarity NPC163524
0.8788 High Similarity NPC476981
0.8788 High Similarity NPC93376
0.8788 High Similarity NPC110070
0.8788 High Similarity NPC227192
0.8788 High Similarity NPC189179
0.8788 High Similarity NPC305663
0.8788 High Similarity NPC203891
0.8788 High Similarity NPC176665
0.8788 High Similarity NPC224137
0.8788 High Similarity NPC262286
0.8788 High Similarity NPC36852
0.8788 High Similarity NPC75215
0.8788 High Similarity NPC101830
0.8788 High Similarity NPC99597
0.8788 High Similarity NPC78225
0.8788 High Similarity NPC210084
0.878 High Similarity NPC2928
0.878 High Similarity NPC213622
0.878 High Similarity NPC134287
0.878 High Similarity NPC256612
0.878 High Similarity NPC130589
0.878 High Similarity NPC20830
0.8779 High Similarity NPC290304
0.8779 High Similarity NPC236327
0.8779 High Similarity NPC289244
0.8779 High Similarity NPC139350
0.8773 High Similarity NPC181209
0.8773 High Similarity NPC275722
0.8773 High Similarity NPC304954
0.8773 High Similarity NPC256283
0.8773 High Similarity NPC188203
0.8773 High Similarity NPC241498
0.8773 High Similarity NPC216769
0.8773 High Similarity NPC275836
0.8773 High Similarity NPC291802
0.8773 High Similarity NPC198826
0.8773 High Similarity NPC57030
0.8773 High Similarity NPC120163
0.8773 High Similarity NPC121522
0.8773 High Similarity NPC100263
0.8773 High Similarity NPC209487
0.8773 High Similarity NPC269451
0.8773 High Similarity NPC212678
0.8773 High Similarity NPC100971
0.8773 High Similarity NPC199773
0.8773 High Similarity NPC162313
0.8773 High Similarity NPC55205
0.8773 High Similarity NPC83508
0.8773 High Similarity NPC245382
0.8773 High Similarity NPC100887
0.8773 High Similarity NPC239128
0.8773 High Similarity NPC35763
0.8773 High Similarity NPC222830
0.8773 High Similarity NPC301323
0.8773 High Similarity NPC25270
0.8773 High Similarity NPC125300
0.8773 High Similarity NPC301123
0.8773 High Similarity NPC293183
0.8773 High Similarity NPC187498
0.8773 High Similarity NPC156222
0.8773 High Similarity NPC131266
0.8773 High Similarity NPC131624
0.8773 High Similarity NPC71334
0.8772 High Similarity NPC307286
0.8772 High Similarity NPC157522
0.8772 High Similarity NPC174700
0.8772 High Similarity NPC247964
0.8765 High Similarity NPC191104
0.8765 High Similarity NPC152477
0.8765 High Similarity NPC163130
0.8765 High Similarity NPC247136
0.8765 High Similarity NPC165979
0.8765 High Similarity NPC211309
0.8757 High Similarity NPC323137
0.8757 High Similarity NPC470462
0.875 High Similarity NPC124038
0.875 High Similarity NPC472582
0.875 High Similarity NPC41301
0.8743 High Similarity NPC266314
0.8743 High Similarity NPC259456

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC233956 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9198 High Similarity NPD919 Approved
0.9085 High Similarity NPD1247 Approved
0.8841 High Similarity NPD3882 Suspended
0.872 High Similarity NPD2801 Approved
0.8696 High Similarity NPD920 Approved
0.8571 High Similarity NPD642 Clinical (unspecified phase)
0.8554 High Similarity NPD3817 Phase 2
0.8545 High Similarity NPD1934 Approved
0.8494 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8488 Intermediate Similarity NPD3818 Discontinued
0.8457 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8447 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.8405 Intermediate Similarity NPD1512 Approved
0.8353 Intermediate Similarity NPD5494 Approved
0.8343 Intermediate Similarity NPD7075 Discontinued
0.8295 Intermediate Similarity NPD6559 Discontinued
0.8282 Intermediate Similarity NPD1511 Approved
0.8274 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8266 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8266 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8266 Intermediate Similarity NPD6166 Phase 2
0.8261 Intermediate Similarity NPD1243 Approved
0.8232 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8229 Intermediate Similarity NPD5844 Phase 1
0.8214 Intermediate Similarity NPD6801 Discontinued
0.8176 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8171 Intermediate Similarity NPD6799 Approved
0.815 Intermediate Similarity NPD6232 Discontinued
0.8118 Intermediate Similarity NPD5402 Approved
0.8114 Intermediate Similarity NPD7473 Discontinued
0.8103 Intermediate Similarity NPD3926 Phase 2
0.8059 Intermediate Similarity NPD1465 Phase 2
0.8034 Intermediate Similarity NPD6797 Phase 2
0.8023 Intermediate Similarity NPD3749 Approved
0.8023 Intermediate Similarity NPD7054 Approved
0.7989 Intermediate Similarity NPD7251 Discontinued
0.7988 Intermediate Similarity NPD6599 Discontinued
0.7988 Intermediate Similarity NPD4380 Phase 2
0.7978 Intermediate Similarity NPD7472 Approved
0.7978 Intermediate Similarity NPD7074 Phase 3
0.7953 Intermediate Similarity NPD7819 Suspended
0.7944 Intermediate Similarity NPD7808 Phase 3
0.7933 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7904 Intermediate Similarity NPD2532 Approved
0.7904 Intermediate Similarity NPD2534 Approved
0.7904 Intermediate Similarity NPD2533 Approved
0.7853 Intermediate Similarity NPD2935 Discontinued
0.7836 Intermediate Similarity NPD7411 Suspended
0.7826 Intermediate Similarity NPD230 Phase 1
0.7826 Intermediate Similarity NPD447 Suspended
0.7821 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7816 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD1510 Phase 2
0.7784 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7772 Intermediate Similarity NPD8434 Phase 2
0.7758 Intermediate Similarity NPD1549 Phase 2
0.7758 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD1551 Phase 2
0.7711 Intermediate Similarity NPD2800 Approved
0.7706 Intermediate Similarity NPD5403 Approved
0.7697 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5401 Approved
0.7692 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7657 Intermediate Similarity NPD7768 Phase 2
0.7654 Intermediate Similarity NPD1240 Approved
0.7654 Intermediate Similarity NPD943 Approved
0.7654 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD2796 Approved
0.7622 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7602 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD2344 Approved
0.7561 Intermediate Similarity NPD1607 Approved
0.756 Intermediate Similarity NPD3750 Approved
0.756 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7558 Intermediate Similarity NPD1653 Approved
0.7514 Intermediate Similarity NPD3226 Approved
0.7513 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD6959 Discontinued
0.7472 Intermediate Similarity NPD6234 Discontinued
0.747 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD9494 Approved
0.7446 Intermediate Similarity NPD5953 Discontinued
0.7432 Intermediate Similarity NPD7286 Phase 2
0.7423 Intermediate Similarity NPD2313 Discontinued
0.7412 Intermediate Similarity NPD6190 Approved
0.7412 Intermediate Similarity NPD2309 Approved
0.7389 Intermediate Similarity NPD7199 Phase 2
0.7377 Intermediate Similarity NPD3751 Discontinued
0.7365 Intermediate Similarity NPD2799 Discontinued
0.7353 Intermediate Similarity NPD4628 Phase 3
0.7348 Intermediate Similarity NPD5711 Approved
0.7348 Intermediate Similarity NPD5710 Approved
0.7326 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD37 Approved
0.7278 Intermediate Similarity NPD2346 Discontinued
0.7268 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD4965 Approved
0.7263 Intermediate Similarity NPD4967 Phase 2
0.7263 Intermediate Similarity NPD4966 Approved
0.7262 Intermediate Similarity NPD3748 Approved
0.7229 Intermediate Similarity NPD1613 Approved
0.7229 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1203 Approved
0.7195 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7189 Intermediate Similarity NPD7228 Approved
0.7186 Intermediate Similarity NPD1933 Approved
0.7186 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD7229 Phase 3
0.7158 Intermediate Similarity NPD3787 Discontinued
0.7157 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD3027 Phase 3
0.7143 Intermediate Similarity NPD9717 Approved
0.7143 Intermediate Similarity NPD9269 Phase 2
0.7136 Intermediate Similarity NPD7435 Discontinued
0.7135 Intermediate Similarity NPD4287 Approved
0.7134 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD7685 Pre-registration
0.712 Intermediate Similarity NPD8150 Discontinued
0.712 Intermediate Similarity NPD5242 Approved
0.7097 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD2163 Approved
0.7091 Intermediate Similarity NPD6832 Phase 2
0.7088 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD7907 Approved
0.7081 Intermediate Similarity NPD422 Phase 1
0.7076 Intermediate Similarity NPD1471 Phase 3
0.7071 Intermediate Similarity NPD6782 Approved
0.7071 Intermediate Similarity NPD6777 Approved
0.7071 Intermediate Similarity NPD6779 Approved
0.7071 Intermediate Similarity NPD6778 Approved
0.7071 Intermediate Similarity NPD6781 Approved
0.7071 Intermediate Similarity NPD6780 Approved
0.7071 Intermediate Similarity NPD6776 Approved
0.7067 Intermediate Similarity NPD4111 Phase 1
0.7067 Intermediate Similarity NPD4665 Approved
0.7059 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7053 Intermediate Similarity NPD8313 Approved
0.7053 Intermediate Similarity NPD8312 Approved
0.7052 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD6651 Approved
0.7024 Intermediate Similarity NPD4060 Phase 1
0.7017 Intermediate Similarity NPD5353 Approved
0.7006 Intermediate Similarity NPD411 Approved
0.6989 Remote Similarity NPD2403 Approved
0.6989 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6982 Remote Similarity NPD6355 Discontinued
0.6976 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6976 Remote Similarity NPD7783 Phase 2
0.6964 Remote Similarity NPD6233 Phase 2
0.6961 Remote Similarity NPD8151 Discontinued
0.6959 Remote Similarity NPD4308 Phase 3
0.6959 Remote Similarity NPD7033 Discontinued
0.6944 Remote Similarity NPD6385 Approved
0.6944 Remote Similarity NPD6386 Approved
0.6934 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6931 Remote Similarity NPD1729 Discontinued
0.6927 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6927 Remote Similarity NPD7874 Approved
0.6923 Remote Similarity NPD2296 Approved
0.6914 Remote Similarity NPD2354 Approved
0.6911 Remote Similarity NPD7549 Discontinued
0.6905 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6905 Remote Similarity NPD6798 Discontinued
0.6905 Remote Similarity NPD3268 Approved
0.6894 Remote Similarity NPD9268 Approved
0.6893 Remote Similarity NPD7004 Clinical (unspecified phase)
0.689 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6882 Remote Similarity NPD5124 Phase 1
0.6882 Remote Similarity NPD6808 Phase 2
0.6882 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6881 Remote Similarity NPD7697 Approved
0.6881 Remote Similarity NPD7696 Phase 3
0.6881 Remote Similarity NPD7698 Approved
0.6868 Remote Similarity NPD5760 Phase 2
0.6868 Remote Similarity NPD5761 Phase 2
0.6868 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6867 Remote Similarity NPD1019 Discontinued
0.6854 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5049 Phase 3
0.6851 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6847 Remote Similarity NPD7871 Phase 2
0.6847 Remote Similarity NPD7870 Phase 2
0.6836 Remote Similarity NPD7390 Discontinued
0.6833 Remote Similarity NPD7458 Discontinued
0.6833 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6832 Remote Similarity NPD9545 Approved
0.6829 Remote Similarity NPD1608 Approved
0.6829 Remote Similarity NPD7701 Phase 2
0.6828 Remote Similarity NPD8127 Discontinued
0.6818 Remote Similarity NPD6534 Approved
0.6818 Remote Similarity NPD6535 Approved
0.681 Remote Similarity NPD8404 Phase 2
0.6809 Remote Similarity NPD4575 Clinical (unspecified phase)

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data